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This is a code for generating empirical maps from molecular dynamics simulations (and electronic structure calculations).

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Empirical Mapper

Copyright Zeke Piskulich, Qiang Cui, Boston Univerisity 2024.

Adapted with permission from codes originally written by Prof. Ward H. Thompson, University of Kansas.

Installation

Eventually I hope to get this released on PyPi, but for now it is only installable by downloading the repo and installing it into Python manually.

  1. Clone the Git Repo
  2. Change directory into the repo
  3. Install the Repo with setup.py
git clone git@github.com:piskuliche/EmpiricalMapping.git
cd EmpiricalMapping
pip install -e .

Documentation

The documentation for this package is hosted on ReadTheDocs at the link below

https://empiricalmapping.readthedocs.io/en/latest/index.html

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This is a code for generating empirical maps from molecular dynamics simulations (and electronic structure calculations).

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